! Pwscf input file created with ciftopw.py ! Compound: B2Mo2Ru &control calculation = 'bands' prefix = 'B2Mo2Ru' restart_mode = 'from_scratch' outdir = './' wf_collect = .true. verbosity = 'high' / &system ibrav = 14 celldm(1) = 5.8468122099660000 celldm(2) = 2.4175824175824174 celldm(3) = 3.1024563671622496 celldm(4) = 0.0000000000000001 celldm(5) = 0.0000000000000001 celldm(6) = 0.0000000000000001 nat = 20 ntyp = 3 ecutwfc = 80.00000000 ecutrho = 325.00000000 occupations = 'smearing' smearing = 'f-d' degauss = 1.00000000e-03 noncolin = .true. lspinorb = .true. / &electrons conv_thr = 1.00000000e-05 mixing_beta = 3.00000000e-01 / ATOMIC_SPECIES Mo 95.9400 Mo.rel-pbe-spn-rrkjus_psl.1.0.0.UPF Ru 101.0700 Ru.rel-pbe-oncvpsp.UPF B 10.8110 B.rel-pbe-n-rrkjus_psl.1.0.0.UPF ATOMIC_POSITIONS crystal K_POINTS crystal 368 0.00000000 0.00000000 0.00000000 1.0 0.00980392 0.00000000 0.00000000 1.0 0.01960784 0.00000000 0.00000000 1.0 0.02941176 0.00000000 0.00000000 1.0 0.03921569 0.00000000 0.00000000 1.0 0.04901961 0.00000000 0.00000000 1.0 0.05882353 0.00000000 0.00000000 1.0 0.06862745 0.00000000 0.00000000 1.0 0.07843137 0.00000000 0.00000000 1.0 0.08823529 0.00000000 0.00000000 1.0 0.09803922 0.00000000 0.00000000 1.0 0.10784314 0.00000000 0.00000000 1.0 0.11764706 0.00000000 0.00000000 1.0 0.12745098 0.00000000 0.00000000 1.0 0.13725490 0.00000000 0.00000000 1.0 0.14705882 0.00000000 0.00000000 1.0 0.15686275 0.00000000 0.00000000 1.0 0.16666667 0.00000000 0.00000000 1.0 0.17647059 0.00000000 0.00000000 1.0 0.18627451 0.00000000 0.00000000 1.0 0.19607843 0.00000000 0.00000000 1.0 0.20588235 0.00000000 0.00000000 1.0 0.21568627 0.00000000 0.00000000 1.0 0.22549020 0.00000000 0.00000000 1.0 0.23529412 0.00000000 0.00000000 1.0 0.24509804 0.00000000 0.00000000 1.0 0.25490196 0.00000000 0.00000000 1.0 0.26470588 0.00000000 0.00000000 1.0 0.27450980 0.00000000 0.00000000 1.0 0.28431373 0.00000000 0.00000000 1.0 0.29411765 0.00000000 0.00000000 1.0 0.30392157 0.00000000 0.00000000 1.0 0.31372549 0.00000000 0.00000000 1.0 0.32352941 0.00000000 0.00000000 1.0 0.33333333 0.00000000 0.00000000 1.0 0.34313725 0.00000000 0.00000000 1.0 0.35294118 0.00000000 0.00000000 1.0 0.36274510 0.00000000 0.00000000 1.0 0.37254902 0.00000000 0.00000000 1.0 0.38235294 0.00000000 0.00000000 1.0 0.39215686 0.00000000 0.00000000 1.0 0.40196078 0.00000000 0.00000000 1.0 0.41176471 0.00000000 0.00000000 1.0 0.42156863 0.00000000 0.00000000 1.0 0.43137255 0.00000000 0.00000000 1.0 0.44117647 0.00000000 0.00000000 1.0 0.45098039 0.00000000 0.00000000 1.0 0.46078431 0.00000000 0.00000000 1.0 0.47058824 0.00000000 0.00000000 1.0 0.48039216 0.00000000 0.00000000 1.0 0.49019608 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.02380952 0.00000000 1.0 0.50000000 0.04761905 0.00000000 1.0 0.50000000 0.07142857 0.00000000 1.0 0.50000000 0.09523810 0.00000000 1.0 0.50000000 0.11904762 0.00000000 1.0 0.50000000 0.14285714 0.00000000 1.0 0.50000000 0.16666667 0.00000000 1.0 0.50000000 0.19047619 0.00000000 1.0 0.50000000 0.21428571 0.00000000 1.0 0.50000000 0.23809524 0.00000000 1.0 0.50000000 0.26190476 0.00000000 1.0 0.50000000 0.28571429 0.00000000 1.0 0.50000000 0.30952381 0.00000000 1.0 0.50000000 0.33333333 0.00000000 1.0 0.50000000 0.35714286 0.00000000 1.0 0.50000000 0.38095238 0.00000000 1.0 0.50000000 0.40476190 0.00000000 1.0 0.50000000 0.42857143 0.00000000 1.0 0.50000000 0.45238095 0.00000000 1.0 0.50000000 0.47619048 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.49019608 0.50000000 0.00000000 1.0 0.48039216 0.50000000 0.00000000 1.0 0.47058824 0.50000000 0.00000000 1.0 0.46078431 0.50000000 0.00000000 1.0 0.45098039 0.50000000 0.00000000 1.0 0.44117647 0.50000000 0.00000000 1.0 0.43137255 0.50000000 0.00000000 1.0 0.42156863 0.50000000 0.00000000 1.0 0.41176471 0.50000000 0.00000000 1.0 0.40196078 0.50000000 0.00000000 1.0 0.39215686 0.50000000 0.00000000 1.0 0.38235294 0.50000000 0.00000000 1.0 0.37254902 0.50000000 0.00000000 1.0 0.36274510 0.50000000 0.00000000 1.0 0.35294118 0.50000000 0.00000000 1.0 0.34313725 0.50000000 0.00000000 1.0 0.33333333 0.50000000 0.00000000 1.0 0.32352941 0.50000000 0.00000000 1.0 0.31372549 0.50000000 0.00000000 1.0 0.30392157 0.50000000 0.00000000 1.0 0.29411765 0.50000000 0.00000000 1.0 0.28431373 0.50000000 0.00000000 1.0 0.27450980 0.50000000 0.00000000 1.0 0.26470588 0.50000000 0.00000000 1.0 0.25490196 0.50000000 0.00000000 1.0 0.24509804 0.50000000 0.00000000 1.0 0.23529412 0.50000000 0.00000000 1.0 0.22549020 0.50000000 0.00000000 1.0 0.21568627 0.50000000 0.00000000 1.0 0.20588235 0.50000000 0.00000000 1.0 0.19607843 0.50000000 0.00000000 1.0 0.18627451 0.50000000 0.00000000 1.0 0.17647059 0.50000000 0.00000000 1.0 0.16666667 0.50000000 0.00000000 1.0 0.15686275 0.50000000 0.00000000 1.0 0.14705882 0.50000000 0.00000000 1.0 0.13725490 0.50000000 0.00000000 1.0 0.12745098 0.50000000 0.00000000 1.0 0.11764706 0.50000000 0.00000000 1.0 0.10784314 0.50000000 0.00000000 1.0 0.09803922 0.50000000 0.00000000 1.0 0.08823529 0.50000000 0.00000000 1.0 0.07843137 0.50000000 0.00000000 1.0 0.06862745 0.50000000 0.00000000 1.0 0.05882353 0.50000000 0.00000000 1.0 0.04901961 0.50000000 0.00000000 1.0 0.03921569 0.50000000 0.00000000 1.0 0.02941176 0.50000000 0.00000000 1.0 0.01960784 0.50000000 0.00000000 1.0 0.00980392 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.47619048 0.00000000 1.0 0.00000000 0.45238095 0.00000000 1.0 0.00000000 0.42857143 0.00000000 1.0 0.00000000 0.40476190 0.00000000 1.0 0.00000000 0.38095238 0.00000000 1.0 0.00000000 0.35714286 0.00000000 1.0 0.00000000 0.33333333 0.00000000 1.0 0.00000000 0.30952381 0.00000000 1.0 0.00000000 0.28571429 0.00000000 1.0 0.00000000 0.26190476 0.00000000 1.0 0.00000000 0.23809524 0.00000000 1.0 0.00000000 0.21428571 0.00000000 1.0 0.00000000 0.19047619 0.00000000 1.0 0.00000000 0.16666667 0.00000000 1.0 0.00000000 0.14285714 0.00000000 1.0 0.00000000 0.11904762 0.00000000 1.0 0.00000000 0.09523810 0.00000000 1.0 0.00000000 0.07142857 0.00000000 1.0 0.00000000 0.04761905 0.00000000 1.0 0.00000000 0.02380952 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.00000000 1.0 0.00000000 0.00000000 0.02941176 1.0 0.00000000 0.00000000 0.05882353 1.0 0.00000000 0.00000000 0.08823529 1.0 0.00000000 0.00000000 0.11764706 1.0 0.00000000 0.00000000 0.14705882 1.0 0.00000000 0.00000000 0.17647059 1.0 0.00000000 0.00000000 0.20588235 1.0 0.00000000 0.00000000 0.23529412 1.0 0.00000000 0.00000000 0.26470588 1.0 0.00000000 0.00000000 0.29411765 1.0 0.00000000 0.00000000 0.32352941 1.0 0.00000000 0.00000000 0.35294118 1.0 0.00000000 0.00000000 0.38235294 1.0 0.00000000 0.00000000 0.41176471 1.0 -0.00000000 0.00000000 0.44117647 1.0 0.00000000 0.00000000 0.47058824 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00980392 0.00000000 0.50000000 1.0 0.01960784 0.00000000 0.50000000 1.0 0.02941176 0.00000000 0.50000000 1.0 0.03921569 0.00000000 0.50000000 1.0 0.04901961 0.00000000 0.50000000 1.0 0.05882353 0.00000000 0.50000000 1.0 0.06862745 0.00000000 0.50000000 1.0 0.07843137 0.00000000 0.50000000 1.0 0.08823529 0.00000000 0.50000000 1.0 0.09803922 0.00000000 0.50000000 1.0 0.10784314 0.00000000 0.50000000 1.0 0.11764706 0.00000000 0.50000000 1.0 0.12745098 0.00000000 0.50000000 1.0 0.13725490 0.00000000 0.50000000 1.0 0.14705882 0.00000000 0.50000000 1.0 0.15686275 0.00000000 0.50000000 1.0 0.16666667 0.00000000 0.50000000 1.0 0.17647059 0.00000000 0.50000000 1.0 0.18627451 0.00000000 0.50000000 1.0 0.19607843 0.00000000 0.50000000 1.0 0.20588235 0.00000000 0.50000000 1.0 0.21568627 0.00000000 0.50000000 1.0 0.22549020 0.00000000 0.50000000 1.0 0.23529412 0.00000000 0.50000000 1.0 0.24509804 0.00000000 0.50000000 1.0 0.25490196 0.00000000 0.50000000 1.0 0.26470588 0.00000000 0.50000000 1.0 0.27450980 0.00000000 0.50000000 1.0 0.28431373 0.00000000 0.50000000 1.0 0.29411765 0.00000000 0.50000000 1.0 0.30392157 0.00000000 0.50000000 1.0 0.31372549 0.00000000 0.50000000 1.0 0.32352941 0.00000000 0.50000000 1.0 0.33333333 0.00000000 0.50000000 1.0 0.34313725 0.00000000 0.50000000 1.0 0.35294118 0.00000000 0.50000000 1.0 0.36274510 0.00000000 0.50000000 1.0 0.37254902 0.00000000 0.50000000 1.0 0.38235294 0.00000000 0.50000000 1.0 0.39215686 0.00000000 0.50000000 1.0 0.40196078 0.00000000 0.50000000 1.0 0.41176471 0.00000000 0.50000000 1.0 0.42156863 0.00000000 0.50000000 1.0 0.43137255 0.00000000 0.50000000 1.0 0.44117647 0.00000000 0.50000000 1.0 0.45098039 0.00000000 0.50000000 1.0 0.46078431 0.00000000 0.50000000 1.0 0.47058824 0.00000000 0.50000000 1.0 0.48039216 0.00000000 0.50000000 1.0 0.49019608 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.02380952 0.50000000 1.0 0.50000000 0.04761905 0.50000000 1.0 0.50000000 0.07142857 0.50000000 1.0 0.50000000 0.09523810 0.50000000 1.0 0.50000000 0.11904762 0.50000000 1.0 0.50000000 0.14285714 0.50000000 1.0 0.50000000 0.16666667 0.50000000 1.0 0.50000000 0.19047619 0.50000000 1.0 0.50000000 0.21428571 0.50000000 1.0 0.50000000 0.23809524 0.50000000 1.0 0.50000000 0.26190476 0.50000000 1.0 0.50000000 0.28571429 0.50000000 1.0 0.50000000 0.30952381 0.50000000 1.0 0.50000000 0.33333333 0.50000000 1.0 0.50000000 0.35714286 0.50000000 1.0 0.50000000 0.38095238 0.50000000 1.0 0.50000000 0.40476190 0.50000000 1.0 0.50000000 0.42857143 0.50000000 1.0 0.50000000 0.45238095 0.50000000 1.0 0.50000000 0.47619048 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.50000000 0.50000000 0.50000000 1.0 0.49019608 0.50000000 0.50000000 1.0 0.48039216 0.50000000 0.50000000 1.0 0.47058824 0.50000000 0.50000000 1.0 0.46078431 0.50000000 0.50000000 1.0 0.45098039 0.50000000 0.50000000 1.0 0.44117647 0.50000000 0.50000000 1.0 0.43137255 0.50000000 0.50000000 1.0 0.42156863 0.50000000 0.50000000 1.0 0.41176471 0.50000000 0.50000000 1.0 0.40196078 0.50000000 0.50000000 1.0 0.39215686 0.50000000 0.50000000 1.0 0.38235294 0.50000000 0.50000000 1.0 0.37254902 0.50000000 0.50000000 1.0 0.36274510 0.50000000 0.50000000 1.0 0.35294118 0.50000000 0.50000000 1.0 0.34313725 0.50000000 0.50000000 1.0 0.33333333 0.50000000 0.50000000 1.0 0.32352941 0.50000000 0.50000000 1.0 0.31372549 0.50000000 0.50000000 1.0 0.30392157 0.50000000 0.50000000 1.0 0.29411765 0.50000000 0.50000000 1.0 0.28431373 0.50000000 0.50000000 1.0 0.27450980 0.50000000 0.50000000 1.0 0.26470588 0.50000000 0.50000000 1.0 0.25490196 0.50000000 0.50000000 1.0 0.24509804 0.50000000 0.50000000 1.0 0.23529412 0.50000000 0.50000000 1.0 0.22549020 0.50000000 0.50000000 1.0 0.21568627 0.50000000 0.50000000 1.0 0.20588235 0.50000000 0.50000000 1.0 0.19607843 0.50000000 0.50000000 1.0 0.18627451 0.50000000 0.50000000 1.0 0.17647059 0.50000000 0.50000000 1.0 0.16666667 0.50000000 0.50000000 1.0 0.15686275 0.50000000 0.50000000 1.0 0.14705882 0.50000000 0.50000000 1.0 0.13725490 0.50000000 0.50000000 1.0 0.12745098 0.50000000 0.50000000 1.0 0.11764706 0.50000000 0.50000000 1.0 0.10784314 0.50000000 0.50000000 1.0 0.09803922 0.50000000 0.50000000 1.0 0.08823529 0.50000000 0.50000000 1.0 0.07843137 0.50000000 0.50000000 1.0 0.06862745 0.50000000 0.50000000 1.0 0.05882353 0.50000000 0.50000000 1.0 0.04901961 0.50000000 0.50000000 1.0 0.03921569 0.50000000 0.50000000 1.0 0.02941176 0.50000000 0.50000000 1.0 0.01960784 0.50000000 0.50000000 1.0 0.00980392 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.50000000 0.50000000 1.0 0.00000000 0.47619048 0.50000000 1.0 0.00000000 0.45238095 0.50000000 1.0 0.00000000 0.42857143 0.50000000 1.0 0.00000000 0.40476190 0.50000000 1.0 0.00000000 0.38095238 0.50000000 1.0 0.00000000 0.35714286 0.50000000 1.0 0.00000000 0.33333333 0.50000000 1.0 0.00000000 0.30952381 0.50000000 1.0 0.00000000 0.28571429 0.50000000 1.0 0.00000000 0.26190476 0.50000000 1.0 0.00000000 0.23809524 0.50000000 1.0 0.00000000 0.21428571 0.50000000 1.0 0.00000000 0.19047619 0.50000000 1.0 0.00000000 0.16666667 0.50000000 1.0 0.00000000 0.14285714 0.50000000 1.0 0.00000000 0.11904762 0.50000000 1.0 0.00000000 0.09523810 0.50000000 1.0 0.00000000 0.07142857 0.50000000 1.0 0.00000000 0.04761905 0.50000000 1.0 0.00000000 0.02380952 0.50000000 1.0 0.00000000 0.00000000 0.50000000 1.0 0.00000000 0.50000000 0.00000000 1.0 0.00000000 0.50000000 0.02941176 1.0 0.00000000 0.50000000 0.05882353 1.0 0.00000000 0.50000000 0.08823529 1.0 0.00000000 0.50000000 0.11764706 1.0 0.00000000 0.50000000 0.14705882 1.0 0.00000000 0.50000000 0.17647059 1.0 0.00000000 0.50000000 0.20588235 1.0 0.00000000 0.50000000 0.23529412 1.0 0.00000000 0.50000000 0.26470588 1.0 0.00000000 0.50000000 0.29411765 1.0 0.00000000 0.50000000 0.32352941 1.0 0.00000000 0.50000000 0.35294118 1.0 0.00000000 0.50000000 0.38235294 1.0 0.00000000 0.50000000 0.41176471 1.0 -0.00000000 0.50000000 0.44117647 1.0 0.00000000 0.50000000 0.47058824 1.0 0.00000000 0.50000000 0.50000000 1.0 0.50000000 0.00000000 0.50000000 1.0 0.50000000 0.00000000 0.47058824 1.0 0.50000000 0.00000000 0.44117647 1.0 0.50000000 0.00000000 0.41176471 1.0 0.50000000 0.00000000 0.38235294 1.0 0.50000000 0.00000000 0.35294118 1.0 0.50000000 0.00000000 0.32352941 1.0 0.50000000 0.00000000 0.29411765 1.0 0.50000000 0.00000000 0.26470588 1.0 0.50000000 0.00000000 0.23529412 1.0 0.50000000 0.00000000 0.20588235 1.0 0.50000000 0.00000000 0.17647059 1.0 0.50000000 0.00000000 0.14705882 1.0 0.50000000 0.00000000 0.11764706 1.0 0.50000000 0.00000000 0.08823529 1.0 0.50000000 0.00000000 0.05882353 1.0 0.50000000 0.00000000 0.02941176 1.0 0.50000000 0.00000000 0.00000000 1.0 0.50000000 0.50000000 0.00000000 1.0 0.50000000 0.50000000 0.02941176 1.0 0.50000000 0.50000000 0.05882353 1.0 0.50000000 0.50000000 0.08823529 1.0 0.50000000 0.50000000 0.11764706 1.0 0.50000000 0.50000000 0.14705882 1.0 0.50000000 0.50000000 0.17647059 1.0 0.50000000 0.50000000 0.20588235 1.0 0.50000000 0.50000000 0.23529412 1.0 0.50000000 0.50000000 0.26470588 1.0 0.50000000 0.50000000 0.29411765 1.0 0.50000000 0.50000000 0.32352941 1.0 0.50000000 0.50000000 0.35294118 1.0 0.50000000 0.50000000 0.38235294 1.0 0.50000000 0.50000000 0.41176471 1.0 0.50000000 0.50000000 0.44117647 1.0 0.50000000 0.50000000 0.47058824 1.0 0.50000000 0.50000000 0.50000000 1.0